def calculateWholeZ_Score(self): """ calculate z-score for the whole complex including all replicas """ all_dt = bayes_analysis.collectMccEnerFromAllRep(self.h5_path, self.mcc_total_path) z_score = readH5.calculateZ_Score(all_dt) return z_score
def Z_Score(complx): """ calculate z_score from the mcc and total energy data base """ h5_fn = complx + ".h5" grp_path = complx + "/mcc_total" # import ipdb; ipdb.set_trace() all_dt = collectMccEnerFromAllRep(h5_fn, grp_path, num_rep_pt=5000) z_score = calculateZ_Score(all_dt)
def calculatePartialZ_Score(self, step=100): """ calculate the z-score by an increment of 100 rows """ all_dt = bayes_analysis.collectMccEnerFromAllRep(self.h5_path, self.mcc_total_path) total_rows = all_dt.shape[0] for end_row in range(100, total_rows, step): partial_matx = all_dt[0:end_row, :] z_score = readH5.calculateZ_Score(partial_matx) yield z_score